#!/bin/bash
# 
# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#     http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
i=0
for step in step_?? step_???; do
  if [ -e $step/CG-CG.dist.new ]; then
    echo -n "$i "
    paste $step/CG-CG.dist.tgt $step/CG-CG.dist.new | sed -e 's/nan/0.0/' | awk '{old = new; new=$1; sum+=($5-$2)**2;i++;}END{print sqrt(sum*(new-old));}'
  fi
  i=$((i+1))
done

